CID 446355

(s)-mcpg

Structural Information

Molecular Formula
C10H11NO4
SMILES
C[C@](C1=CC=C(C=C1)C(=O)O)(C(=O)O)N
InChI
InChI=1S/C10H11NO4/c1-10(11,9(14)15)7-4-2-6(3-5-7)8(12)13/h2-5H,11H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1
InChIKey
DNCAZYRLRMTVSF-JTQLQIEISA-N
Compound name
4-[(1S)-1-amino-1-carboxyethyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

350
References

357
Patents

209.0688 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.076076 143.4
[M+Na]+ 232.058018 149.8
[M-H]- 208.061524 144.1
[M+NH4]+ 227.102623 160.0
[M+K]+ 248.031958 147.9
[M+H-H2O]+ 192.066060 138.1
[M+HCOO]- 254.067001 162.7
[M+CH3COO]- 268.082651 183.5
[M+Na-2H]- 230.043466 147.0
[M]+ 209.06825142 141.1
[M]- 209.06934858 141.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.